methyl 2-[2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]acetate

C13H22O4 — CID 12511602

IUPACmethyl 2-[2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]acetate
SMILESCOC(=O)CC1CC(C2(C)OCCO2)C1(C)C
InChIInChI=1S/C13H22O4/c1-12(2)9(8-11(14)15-4)7-10(12)13(3)16-5-6-17-13/h9-10H,5-8H2,1-4H3
InChIKeyFGDDFAJSAJEONQ-UHFFFAOYSA-N
MW242.31 g/mol
LogP1.97
Rot. Bonds3

About methyl 2-[2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]acetate

methyl 2-[2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]acetate (PubChem CID 12511602) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is methyl 2-[2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]acetate
PubChem CID12511602
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namemethyl 2-[2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]acetate
SMILESCOC(=O)CC1CC(C2(C)OCCO2)C1(C)C
InChIInChI=1S/C13H22O4/c1-12(2)9(8-11(14)15-4)7-10(12)13(3)16-5-6-17-13/h9-10H,5-8H2,1-4H3
InChIKeyFGDDFAJSAJEONQ-UHFFFAOYSA-N
XLogP1.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]acetate?
The IUPAC name of methyl 2-[2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]acetate (CID 12511602) is methyl 2-[2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]acetate.
What is the SMILES notation for methyl 2-[2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]acetate?
The canonical SMILES for methyl 2-[2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]acetate is COC(=O)CC1CC(C2(C)OCCO2)C1(C)C.
What is the InChIKey of methyl 2-[2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]acetate?
The InChIKey is FGDDFAJSAJEONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-12(2)9(8-11(14)15-4)7-10(12)13(3)16-5-6-17-13/h9-10H,5-8H2,1-4H3.
What are the key properties of methyl 2-[2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]acetate?
methyl 2-[2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]acetate has a molecular weight of 242.31 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]acetate is sourced from PubChem (CID 12511602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).